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CHEMDIV-ZINC06412099

 MMsINC code: MMs00998593
Type: Tautomer
Formula: C23H23N5
SMILES:   n1cnc2n(cc(c2c1N1CCN(CC1)C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H23N5/c1-26-12-14-27(15-13-26)22-21-20(18-8-4-2-5-9-18)16-28(23(21)25-17-24-22)19-10-6-3-7-11-19/h2-11,16-17H,12-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.472 g/mol  logS: -6.24435  SlogP: 3.8393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768544  Sterimol/B1: 3.53638  Sterimol/B2: 3.71155  Sterimol/B3: 4.84064
  Sterimol/B4: 6.99259  Sterimol/L: 17.5121 
 
 Surface and Volume Properties
  Accessible surface: 617.556  Positive charged surface: 439.392  Negative charged surface: 173.884  Volume: 373.625
  Hydrophobic surface: 549.633  Hydrophilic surface: 67.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00998592
CHEMDIV-ZINC06412099